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Compound Detail

CHEMBL1808155

CHALCOMORACIN
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CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808155
Name CHALCOMORACIN
Phase Preclinical
Structure Type MOL
InChI Key SEHVRKPXIDOTRX-QQDDVHTNSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

648.7
MW (Da)
8.26
ALogP
9
HBA
7
HBD
171.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H36O9
MW 648.71
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness 1.71

Activity Summary

IC50 7 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.84 5.84 1430.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.71 5.71 1940.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 5.61 5.61 2430.0 1
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
CHEMBL3994
 IC50 5.26 5.26 5500.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.14 5.14 7290.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.07 5.07 8520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 1445.44 nM 5.84 Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s... 29275228
Phosphotyrosine protein phosphatase IC50 = 1430.0 nM 5.84 Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s... 29275228
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1940.0 nM 5.71 Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubate... 29275228
Low molecular weight protein-tyrosine phosphatase A IC50 = 2430.0 nM 5.61 Inhibition of Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as s... 29275228
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI IC50 = 5500.0 nM 5.26 Inhibition of Staphylococcus aureus FabI assessed as inhibition at 10 uM 32883635
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 7290.0 nM 5.14 Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate pr... 29275228
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 8520.0 nM 5.07 Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substra... 29275228

Literature References

PubMed DOI Target Context # Activities
21737271 10.1016/j.bmcl.2011.06.020 3T3-L1 6
29275228 10.1016/j.ejmech.2017.11.087 Unchecked 4
29275228 10.1016/j.ejmech.2017.11.087 Phosphotyrosine protein phosphatase 2
29275228 10.1016/j.ejmech.2017.11.087 Tyrosine-protein phosphatase non-receptor type 12 1
29275228 10.1016/j.ejmech.2017.11.087 Tyrosine-protein phosphatase non-receptor type 22 1
29275228 10.1016/j.ejmech.2017.11.087 Tyrosine-protein phosphatase non-receptor type 1 1
29275228 10.1016/j.ejmech.2017.11.087 Low molecular weight protein-tyrosine phosphatase A 1
32883635 10.1016/j.ejmech.2020.112757 Staphylococcus aureus 1
32883635 10.1016/j.ejmech.2020.112757 Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI 1

Data from ChEMBL 36 via Core Engine